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Compound Detail

CHEMBL4549368

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COc1cc(C(=O)c2nc(Nc3ccc(Cl)cc3)nc3ccsc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549368
Phase Preclinical
Structure Type MOL
InChI Key WJJCEEPMLYEPID-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
5.35
ALogP
8
HBA
1
HBD
82.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClN3O4S
MW 455.92
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.06 6.06 862.2 1
HeLa
CHEMBL399
 IC50 5.55 5.55 2837.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 862.2 nM 6.06 Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ... 31541870
HeLa IC50 = 2837.0 nM 5.55 Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ... 31541870
MCF7 IC50 = 7620.0 nM 5.12 Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTS ... 31541870

Literature References

PubMed DOI Target Context # Activities
31541870 10.1016/j.ejmech.2019.111679 HL-60 1
31541870 10.1016/j.ejmech.2019.111679 HCT-116 1
31541870 10.1016/j.ejmech.2019.111679 A549 1
31541870 10.1016/j.ejmech.2019.111679 MCF7 1
31541870 10.1016/j.ejmech.2019.111679 HeLa 1

Data from ChEMBL 36 via Core Engine